4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile

C15H21FN2O — CID 102983469

IUPAC4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1ccc(F)cc1OCCC(C)(C#N)NC(C)C
InChIInChI=1S/C15H21FN2O/c1-11(2)18-15(4,10-17)7-8-19-14-9-13(16)6-5-12(14)3/h5-6,9,11,18H,7-8H2,1-4H3
InChIKeyXBVDRQMPJQWXAW-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.18
Rot. Bonds6

About 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile

4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 102983469) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID102983469
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1ccc(F)cc1OCCC(C)(C#N)NC(C)C
InChIInChI=1S/C15H21FN2O/c1-11(2)18-15(4,10-17)7-8-19-14-9-13(16)6-5-12(14)3/h5-6,9,11,18H,7-8H2,1-4H3
InChIKeyXBVDRQMPJQWXAW-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 107660383
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 102983463
5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63036442
6-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 62786389
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 102986518
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 102983965
4-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 107709829
4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 64854867
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 102987264

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 102983469) is 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile is Cc1ccc(F)cc1OCCC(C)(C#N)NC(C)C.
What is the InChIKey of 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is XBVDRQMPJQWXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11(2)18-15(4,10-17)7-8-19-14-9-13(16)6-5-12(14)3/h5-6,9,11,18H,7-8H2,1-4H3.
What are the key properties of 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 264.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 102983469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).